Materials Data on H7SIO10 by Materials Project

Abstract

H6O6IH8S2O14I crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one H6O6I cluster and one H8S2O14I ribbon oriented in the (1, 0, 0) direction. In the H6O6I cluster, there are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the second O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.91 Å. I is bonded in an octahedral geometry to six O atoms. In the H8S2O14I ribbon, there are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the second O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.89 Å. In the third O site, O is bonded in a 1-coordinate geometry to one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the fifth O site, O is bonded in a water-like geometry to one H and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a single-bond geometry to one S atom. I is bonded in an octahedral geometry to six O atoms.